smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCN(C)C(=O)CCn1cc(F)c(=O)[nH]c1=O)C(=O)CCn1cc(F)c(=O)[n-]c1=O	ZINC000001635304	562921955	/nfs/dbraw/zinc/92/19/55/562921955.db2.gz	XXKZDRVPPHNQSL-UHFFFAOYSA-N	-1	3	456.406	-1.938	1	0		JAAFHM
NC(=[NH2+])NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)[O-])c1ncc([N-]C(=O)C(F)(F)F)o1	ZINC000005823021	562935160	/nfs/dbraw/zinc/93/51/60/562935160.db2.gz	URGWWGMBTMYUGP-YUMQZZPRSA-N	-1	3	480.404	-1.486	1	0		JAAFHM
Cc1cn([C@@H]2C[C@H](n3cc(Cn4cc(Br)c(=O)[n-]c4=O)nn3)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005847376	562935561	/nfs/dbraw/zinc/93/55/61/562935561.db2.gz	XVLYFZIEZDAANU-AVGNSLFASA-N	-1	3	496.278	-1.382	1	0		JAAFHM
Cc1cn([C@@H]2C[C@@H](n3cc(Cn4cc(Br)c(=O)[n-]c4=O)nn3)[C@H](CO)O2)c(=O)[nH]c1=O	ZINC000005847394	562935537	/nfs/dbraw/zinc/93/55/37/562935537.db2.gz	XVLYFZIEZDAANU-AGIUHOORSA-N	-1	3	496.278	-1.382	1	0		JAAFHM
O=C(NC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)C(=O)OCc1ccc([O-])cn1	ZINC000013489781	562968848	/nfs/dbraw/zinc/96/88/48/562968848.db2.gz	JFTHLKXWSGRWGM-IQTBDGIPSA-N	-1	3	482.402	-4.162	1	0		JAAFHM
NC(=O)OC[C@@H](O)C[C@@H](N)C(=O)N[C@H](C(=O)[O-])[C@@H]1O[C@@H](n2cc(CO)c(=O)[nH]c2=O)[C@@H](O)[C@@H]1O	ZINC000014676953	560224139	/nfs/dbraw/zinc/22/41/39/560224139.db2.gz	PTLPNIZVMLFTPS-OTMIHQIESA-N	-1	3	491.410	-5.609	1	0	in-vitro	JAAFHM
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12)c1ccc([O-])cc1	ZINC000014858010	574048812	/nfs/dbraw/zinc/04/88/12/574048812.db2.gz	GLACGTLACKLUJX-CJTPDRPYSA-N	-1	3	466.439	-1.231	1	0	endogenous,in-man	JAAFHM
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12)c1ccc([O-])cc1	ZINC000014858012	574048816	/nfs/dbraw/zinc/04/88/16/574048816.db2.gz	GLACGTLACKLUJX-UTMKQZRHSA-N	-1	3	466.439	-1.231	1	0	endogenous,in-man	JAAFHM
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12)c1ccc([O-])cc1	ZINC000014858014	574048810	/nfs/dbraw/zinc/04/88/10/574048810.db2.gz	GLACGTLACKLUJX-VPKJCDEOSA-N	-1	3	466.439	-1.231	1	0	endogenous,in-man	JAAFHM
O=C(OCC1=C[C@H](O)[C@H]2C=CO[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H]12)c1ccc([O-])cc1	ZINC000014858016	574048818	/nfs/dbraw/zinc/04/88/18/574048818.db2.gz	GLACGTLACKLUJX-DSVDRLQOSA-N	-1	3	466.439	-1.231	1	0	endogenous,in-man	JAAFHM
CSCC[C@H](NC=O)C(=O)NC(C)(C)C(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000026013560	563021778	/nfs/dbraw/zinc/02/17/78/563021778.db2.gz	GTDYOEPHYBTHGR-XDQVBPFNSA-N	-1	3	490.510	-1.370	1	0		JAAFHM
CSCC[C@H](NC=O)C(=O)NC(C)(C)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[n-]c2=O)C[C@@H]1O	ZINC000026013577	563021800	/nfs/dbraw/zinc/02/18/00/563021800.db2.gz	GTDYOEPHYBTHGR-XUXIUFHCSA-N	-1	3	490.510	-1.370	1	0		JAAFHM
CC(C)[C@H](N)C(=O)N[C@@H](CCC(=O)[O-])C(=O)NCC(=O)NCC(=O)N[C@@H](CCCC[NH3+])C(=O)[O-]	ZINC000026648630	563031982	/nfs/dbraw/zinc/03/19/82/563031982.db2.gz	QULKBOYHHZKCAH-DCGLDWPTSA-N	-1	3	488.542	-2.750	1	0		JAAFHM
C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(S[C@@H]3CCO[C@@H]3CNC(=O)[C@H](C)NC(=O)[C@H](C)N)[C@H](C)[C@H]12	ZINC000026831192	563036261	/nfs/dbraw/zinc/03/62/61/563036261.db2.gz	QAKCNPVJWPSYPA-ZBGYZUQOSA-N	-1	3	484.575	-1.001	1	0		JAAFHM
CC(=O)N[C@@H](CO)C(=O)N[C@H](CN[C@@H](CCCC[NH3+])C(=O)N1CCC[C@H]1C(=O)[O-])CC(=O)[O-]	ZINC000027322907	563042861	/nfs/dbraw/zinc/04/28/61/563042861.db2.gz	XIPMBLCOHRPYQF-VGWMRTNUSA-N	-1	3	473.527	-2.394	1	0		JAAFHM
O=c1ccn(C[C@@H]2O[C@H](CO[P@@](=O)([O-])CCCN3C[C@H](O)[C@@H](O)C3)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000028817065	563079677	/nfs/dbraw/zinc/07/96/77/563079677.db2.gz	KJPBWYOCUWIAPC-XMDOAZLISA-N	-1	3	465.396	-3.345	1	0		JAAFHM
C[C@@H]([C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc([O-])cn1	ZINC000029246385	563099468	/nfs/dbraw/zinc/09/94/68/563099468.db2.gz	WWJFFVUVFNBJTN-VHDFTHOZSA-N	-1	3	495.445	-3.477	1	0	investigational	JAAFHM
C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1	ZINC000029246385	563099465	/nfs/dbraw/zinc/09/94/65/563099465.db2.gz	WWJFFVUVFNBJTN-VHDFTHOZSA-N	-1	3	495.445	-3.477	1	0	investigational	JAAFHM
C[C@H](NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc(CNC[C@H](N)C(N)=O)n1)C(=O)[O-]	ZINC000029402998	563102732	/nfs/dbraw/zinc/10/27/32/563102732.db2.gz	RYGIQKXZAJNLTH-INTQDDNPSA-N	-1	3	462.471	-3.386	1	0		JAAFHM
C[C@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc(CNC[C@H](N)C(N)=O)n1)C(=O)[O-]	ZINC000029402998	563102730	/nfs/dbraw/zinc/10/27/30/563102730.db2.gz	RYGIQKXZAJNLTH-INTQDDNPSA-N	-1	3	462.471	-3.386	1	0		JAAFHM
C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc(N)nc(CNC[C@H](N)C(N)=O)n1)C(=O)[O-]	ZINC000029403001	563102705	/nfs/dbraw/zinc/10/27/05/563102705.db2.gz	RYGIQKXZAJNLTH-LSJOCFKGSA-N	-1	3	462.471	-3.386	1	0		JAAFHM
C[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc(N)nc(CNC[C@H](N)C(N)=O)n1)C(=O)[O-]	ZINC000029403001	563102703	/nfs/dbraw/zinc/10/27/03/563102703.db2.gz	RYGIQKXZAJNLTH-LSJOCFKGSA-N	-1	3	462.471	-3.386	1	0		JAAFHM
O=C(NC[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)[C@@H](O)C(=O)OCc1ccc([O-])cn1	ZINC000029415771	563103646	/nfs/dbraw/zinc/10/36/46/563103646.db2.gz	JFTHLKXWSGRWGM-VRMQGGBLSA-N	-1	3	482.402	-4.162	1	0		JAAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](O)[C@@H](COc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)O2)cc1F	ZINC000029489664	563105761	/nfs/dbraw/zinc/10/57/61/563105761.db2.gz	XQXJUPSZSRJDSM-YNEHKIRRSA-N	-1	3	470.391	-1.143	1	0		JAAFHM
O=c1[n-]c(=O)n([C@H]2C[C@H](Oc3no[n+]([O-])c3S(=O)(=O)c3ccccc3)[C@@H](CO)O2)cc1F	ZINC000029490034	563105847	/nfs/dbraw/zinc/10/58/47/563105847.db2.gz	LJWSHOFTENEBPW-YNEHKIRRSA-N	-1	3	470.391	-1.143	1	0		JAAFHM
Cc1cn([C@@H]2C[C@@H](n3cc(Cn4cc(Br)c(=O)[n-]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000031895692	563108827	/nfs/dbraw/zinc/10/88/27/563108827.db2.gz	XVLYFZIEZDAANU-UPJWGTAASA-N	-1	3	496.278	-1.382	1	0		JAAFHM
Cc1cn([C@@H]2C[C@H](n3cc(Cn4cc(Br)c(=O)[n-]c4=O)nn3)[C@@H](CO)O2)c(=O)[nH]c1=O	ZINC000031895701	563108829	/nfs/dbraw/zinc/10/88/29/563108829.db2.gz	XVLYFZIEZDAANU-XQQFMLRXSA-N	-1	3	496.278	-1.382	1	0		JAAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000032010892	563109254	/nfs/dbraw/zinc/10/92/54/563109254.db2.gz	OYCLBNIIDBPMMU-QCMJXSQVSA-N	-1	3	450.404	-2.999	1	0		JAAFHM
C[C@@H]([C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2cc(C=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1	ZINC000034015377	563111820	/nfs/dbraw/zinc/11/18/20/563111820.db2.gz	AYXHZRVSIUJLAE-VHDFTHOZSA-N	-1	3	495.445	-3.025	1	0		JAAFHM
NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc2cccc(C(=O)[O-])c2)cc1	ZINC000034272396	563112929	/nfs/dbraw/zinc/11/29/29/563112929.db2.gz	FVQTZAVABYIQGN-QGZVFWFLSA-N	-1	3	491.526	-1.118	1	0		JAAFHM
CC(=O)O[C@H]1[C@H](O)[C@@]2(O)c3cc4c(c([O-])c3C(=O)N[C@H]2[C@H](OC(C)=O)[C@@H]1OC(C)=O)OCO4	ZINC000035272962	563119781	/nfs/dbraw/zinc/11/97/81/563119781.db2.gz	CNVAKNUJDLITRG-UNXYRHIYSA-N	-1	3	467.383	-1.410	1	0		JAAFHM
NC(=[NH2+])c1ccc(CNC(=O)CNC(=O)[C@@H](CO)[N-]S(=O)(=O)Cc2ccc(C(=O)[O-])cc2)cc1	ZINC000038461760	563134658	/nfs/dbraw/zinc/13/46/58/563134658.db2.gz	SWRWEBCZNDCUHE-QGZVFWFLSA-N	-1	3	491.526	-1.118	1	0		JAAFHM
COC(=O)/C=C/C(=O)NC[C@H](NC(=O)[C@H](N)CCSC)C(=O)N[C@H](CCSC)C(=O)[O-]	ZINC000040608989	563146872	/nfs/dbraw/zinc/14/68/72/563146872.db2.gz	AYQKATWABFCAFH-MTTQNTSXSA-N	-1	3	478.593	-1.281	1	0		JAAFHM
CSCC[C@H](NC=O)C(=O)NC(C)(C)C(=O)OC[C@@H]1O[C@@H](n2cc(F)c(=O)[n-]c2=O)C[C@H]1O	ZINC000040631506	563147059	/nfs/dbraw/zinc/14/70/59/563147059.db2.gz	GTDYOEPHYBTHGR-RFQIPJPRSA-N	-1	3	490.510	-1.370	1	0		JAAFHM
C[C@H](Cc1ccc([O-])cn1)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998342	563196713	/nfs/dbraw/zinc/19/67/13/563196713.db2.gz	UHGACRURLDHFIM-BHAAMMFUSA-N	-1	3	479.446	-2.968	1	0		JAAFHM
N[C@@H](CCc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998635	563196670	/nfs/dbraw/zinc/19/66/70/563196670.db2.gz	CDEWVJMRTDDJLZ-PGOZBHMXSA-N	-1	3	464.431	-2.609	1	0		JAAFHM
C[C@H](Cc1ccc(O)cc1)[C@H](N)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998777	563196695	/nfs/dbraw/zinc/19/66/95/563196695.db2.gz	BSBAENPMTSEJJM-HKMOWPEDSA-N	-1	3	478.458	-2.363	1	0		JAAFHM
N[C@@H](CSCc1ccccc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048998829	563196699	/nfs/dbraw/zinc/19/66/99/563196699.db2.gz	KALZZOLEEBPROV-PGOZBHMXSA-N	-1	3	480.499	-2.014	1	0		JAAFHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999928	563196948	/nfs/dbraw/zinc/19/69/48/563196948.db2.gz	OYCLBNIIDBPMMU-CKFRJKMOSA-N	-1	3	450.404	-2.999	1	0		JAAFHM
N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999930	563197012	/nfs/dbraw/zinc/19/70/12/563197012.db2.gz	OYCLBNIIDBPMMU-CHJWXEHYSA-N	-1	3	450.404	-2.999	1	0		JAAFHM
N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000048999932	563196973	/nfs/dbraw/zinc/19/69/73/563196973.db2.gz	OYCLBNIIDBPMMU-ZZJQPARSSA-N	-1	3	450.404	-2.999	1	0		JAAFHM
C[C@@H](Cc1ccc([O-])cn1)[C@H]([NH3+])C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049114484	563202783	/nfs/dbraw/zinc/20/27/83/563202783.db2.gz	UHGACRURLDHFIM-AGKIHFTLSA-N	-1	3	479.446	-2.968	1	0		JAAFHM
N[C@@H](CSCC1CCCCC1)C(=O)N[C@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O	ZINC000049115085	563202825	/nfs/dbraw/zinc/20/28/25/563202825.db2.gz	SWPGYRIVJIBPSR-PGOZBHMXSA-N	-1	3	486.547	-1.634	1	0		JAAFHM
CO[C@H]1C[C@H]2[C@H](O)C=C(COC(=O)c3ccc([O-])cc3)[C@H]2[C@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O1	ZINC000095913907	560056252	/nfs/dbraw/zinc/05/62/52/560056252.db2.gz	RPIYNUXBYSWXNA-JUUWMTAQSA-N	-1	3	498.481	-1.382	1	0	biogenic,in-vitro	JAAFHM
C[C@H]([C@@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)[C@@H](O)c1ccc([O-])cn1	ZINC000006549081	562937555	/nfs/dbraw/zinc/93/75/55/562937555.db2.gz	WWJFFVUVFNBJTN-MLOKMKBISA-N	-1	3	495.445	-3.477	3	0	in-vitro	JAAFHM
C[C@H]([C@@H](N)C(=O)N[C@@H](C(=O)[O-])[C@@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1O)[C@@H](O)c1ccc(O)cn1	ZINC000006549081	562937553	/nfs/dbraw/zinc/93/75/53/562937553.db2.gz	WWJFFVUVFNBJTN-MLOKMKBISA-N	-1	3	495.445	-3.477	3	0	in-vitro	JAAFHM